(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H34N4O9 — CID 91013137

IUPAC(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CNCC(N)=O
InChIInChI=1S/C31H34N4O9/c1-35(2)25-18-10-14-9-17-16(13-4-7-20(44-3)15(8-13)11-34-12-21(32)37)5-6-19(36)23(17)26(38)22(14)28(40)31(18,43)29(41)24(27(25)39)30(33)42/h4-8,14,18,22,24-25,34,36,43H,9-12H2,1-3H3,(H2,32,37)(H2,33,42)/t14-,18-,22?,24?,25-,31-/m0/s1
InChIKeyXIQHTNAEJVPIRL-ASOYVDQHSA-N
MW606.63 g/mol
LogP-0.88
Rot. Bonds8

About (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91013137) has the molecular formula C31H34N4O9 and a molecular weight of 606.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91013137
Molecular FormulaC31H34N4O9
Molecular Weight606.63 g/mol
Exact Mass606.23
IUPAC Name(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CNCC(N)=O
InChIInChI=1S/C31H34N4O9/c1-35(2)25-18-10-14-9-17-16(13-4-7-20(44-3)15(8-13)11-34-12-21(32)37)5-6-19(36)23(17)26(38)22(14)28(40)31(18,43)29(41)24(27(25)39)30(33)42/h4-8,14,18,22,24-25,34,36,43H,9-12H2,1-3H3,(H2,32,37)(H2,33,42)/t14-,18-,22?,24?,25-,31-/m0/s1
InChIKeyXIQHTNAEJVPIRL-ASOYVDQHSA-N
XLogP-0.88
TPSA219.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.63
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91013137) is (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cc1CNCC(N)=O.
What is the InChIKey of (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XIQHTNAEJVPIRL-ASOYVDQHSA-N. The full InChI is InChI=1S/C31H34N4O9/c1-35(2)25-18-10-14-9-17-16(13-4-7-20(44-3)15(8-13)11-34-12-21(32)37)5-6-19(36)23(17)26(38)22(14)28(40)31(18,43)29(41)24(27(25)39)30(33)42/h4-8,14,18,22,24-25,34,36,43H,9-12H2,1-3H3,(H2,32,37)(H2,33,42)/t14-,18-,22?,24?,25-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of -0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-7-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91013137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).